4-hexadecylsulfanyl-3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

Systemtic Name: 4-hexadecylsulfanyl-3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid Openeye Name: 4-hexadecylsulfanyl-3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)benzenesulfonic acid CAS Name: 4-(hexadecylthio)-3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid IUPAC Name: 4-hexadecylsulfanyl-3-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid Traditional Name: 4-(cetylthio)-3-(4,6,6-trimethyl-2-thioxo-1H-pyrimidin-3-yl)besylic acid Formula: C29H48N2O3S3 MolecularWeight: 568.89802

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)S(=O)(=O)O)N2C(=CC(NC2=S)(C)C)C

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=C(C=C(C=C1)S(=O)(=O)O)N2C(=CC(NC2=S)(C)C)C

InChI

InChI=1S/C29H48N2O3S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-27-20-19-25(37(32,33)34)22-26(27)31-24(2)23-29(3,4)30-28(31)35/h19-20,22-23H,5-18,21H2,1-4H3,(H,30,35)(H,32,33,34)